USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 84 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 ALA N :NH3+ 176:sc= 0 (180deg=0) USER MOD Set 1.2: A 2 LYS NZ :NH3+ -154:sc= -0.0163 (180deg=-0.742) USER MOD Single : A 5 LYS NZ :NH3+ -145:sc= -0.272 (180deg=-0.857) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.044 5.059 3.969 1.00 0.00 N ATOM 2 CA ALA A 1 -2.197 4.274 2.758 1.00 0.00 C ATOM 3 C ALA A 1 -3.484 3.451 2.847 1.00 0.00 C ATOM 4 O ALA A 1 -3.649 2.648 3.764 1.00 0.00 O ATOM 5 CB ALA A 1 -0.959 3.398 2.556 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.137 5.567 3.941 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.823 5.744 4.039 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.062 4.429 4.796 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.281 4.925 1.888 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.075 2.809 1.646 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.076 4.031 2.469 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.843 2.729 3.409 1.00 0.00 H new ATOM 11 N LYS A 2 -4.363 3.678 1.881 1.00 0.00 N ATOM 12 CA LYS A 2 -5.629 2.968 1.840 1.00 0.00 C ATOM 13 C LYS A 2 -5.433 1.625 1.136 1.00 0.00 C ATOM 14 O LYS A 2 -6.208 0.692 1.343 1.00 0.00 O ATOM 15 CB LYS A 2 -6.714 3.843 1.205 1.00 0.00 C ATOM 16 CG LYS A 2 -7.731 4.301 2.253 1.00 0.00 C ATOM 17 CD LYS A 2 -7.278 5.598 2.926 1.00 0.00 C ATOM 18 CE LYS A 2 -6.734 5.327 4.329 1.00 0.00 C ATOM 19 NZ LYS A 2 -5.337 5.801 4.445 1.00 0.00 N ATOM 0 H LYS A 2 -4.223 4.344 1.121 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.977 2.751 2.850 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.256 4.712 0.733 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.223 3.285 0.419 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.702 4.452 1.781 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.859 3.522 3.005 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.509 6.077 2.320 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.116 6.293 2.985 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.357 5.828 5.070 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.781 4.259 4.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -4.845 5.255 5.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.850 5.673 3.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.333 6.809 4.701 1.00 0.00 H new ATOM 32 N PHE A 3 -4.392 1.568 0.317 1.00 0.00 N ATOM 33 CA PHE A 3 -4.084 0.353 -0.419 1.00 0.00 C ATOM 34 C PHE A 3 -3.618 -0.756 0.525 1.00 0.00 C ATOM 35 O PHE A 3 -3.765 -1.939 0.219 1.00 0.00 O ATOM 36 CB PHE A 3 -2.951 0.693 -1.388 1.00 0.00 C ATOM 37 CG PHE A 3 -3.426 1.101 -2.784 1.00 0.00 C ATOM 38 CD1 PHE A 3 -4.041 2.299 -2.972 1.00 0.00 C ATOM 39 CD2 PHE A 3 -3.234 0.263 -3.839 1.00 0.00 C ATOM 40 CE1 PHE A 3 -4.482 2.676 -4.267 1.00 0.00 C ATOM 41 CE2 PHE A 3 -3.675 0.640 -5.135 1.00 0.00 C ATOM 42 CZ PHE A 3 -4.290 1.839 -5.322 1.00 0.00 C ATOM 0 H PHE A 3 -3.752 2.343 0.147 1.00 0.00 H new ATOM 0 HA PHE A 3 -4.973 -0.002 -0.941 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.357 1.504 -0.966 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.292 -0.171 -1.478 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -4.194 2.964 -2.135 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -2.746 -0.689 -3.690 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.970 3.628 -4.415 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.522 -0.025 -5.972 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.626 2.126 -6.308 1.00 0.00 H new ATOM 52 N ASP A 4 -3.066 -0.336 1.653 1.00 0.00 N ATOM 53 CA ASP A 4 -2.576 -1.280 2.644 1.00 0.00 C ATOM 54 C ASP A 4 -3.732 -1.706 3.551 1.00 0.00 C ATOM 55 O ASP A 4 -3.679 -2.765 4.174 1.00 0.00 O ATOM 56 CB ASP A 4 -1.495 -0.646 3.522 1.00 0.00 C ATOM 57 CG ASP A 4 -0.296 -1.547 3.822 1.00 0.00 C ATOM 58 OD1 ASP A 4 0.315 -2.122 2.909 1.00 0.00 O ATOM 59 OD2 ASP A 4 0.011 -1.649 5.072 1.00 0.00 O ATOM 0 H ASP A 4 -2.947 0.646 1.904 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.155 -2.135 2.116 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.136 0.260 3.034 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.947 -0.342 4.466 1.00 0.00 H new ATOM 65 N LYS A 5 -4.750 -0.859 3.595 1.00 0.00 N ATOM 66 CA LYS A 5 -5.917 -1.135 4.416 1.00 0.00 C ATOM 67 C LYS A 5 -6.769 -2.209 3.739 1.00 0.00 C ATOM 68 O LYS A 5 -7.465 -2.970 4.410 1.00 0.00 O ATOM 69 CB LYS A 5 -6.680 0.158 4.714 1.00 0.00 C ATOM 70 CG LYS A 5 -7.392 0.076 6.065 1.00 0.00 C ATOM 71 CD LYS A 5 -6.390 0.158 7.218 1.00 0.00 C ATOM 72 CE LYS A 5 -6.187 -1.212 7.867 1.00 0.00 C ATOM 73 NZ LYS A 5 -4.764 -1.612 7.799 1.00 0.00 N ATOM 0 H LYS A 5 -4.791 0.018 3.076 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.616 -1.531 5.386 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.989 1.001 4.714 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.409 0.344 3.925 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.115 0.887 6.149 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.951 -0.858 6.130 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.436 0.534 6.849 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.746 0.868 7.964 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.513 -1.180 8.907 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.804 -1.955 7.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.699 -2.641 7.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.305 -1.129 7.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.286 -1.347 8.684 1.00 0.00 H new ATOM 86 N PHE A 6 -6.687 -2.239 2.416 1.00 0.00 N ATOM 87 CA PHE A 6 -7.442 -3.208 1.641 1.00 0.00 C ATOM 88 C PHE A 6 -7.014 -4.637 1.984 1.00 0.00 C ATOM 89 O PHE A 6 -7.835 -5.554 1.974 1.00 0.00 O ATOM 90 CB PHE A 6 -7.136 -2.937 0.167 1.00 0.00 C ATOM 91 CG PHE A 6 -8.219 -2.132 -0.555 1.00 0.00 C ATOM 92 CD1 PHE A 6 -9.339 -2.754 -1.011 1.00 0.00 C ATOM 93 CD2 PHE A 6 -8.061 -0.794 -0.740 1.00 0.00 C ATOM 94 CE1 PHE A 6 -10.344 -2.007 -1.681 1.00 0.00 C ATOM 95 CE2 PHE A 6 -9.065 -0.046 -1.411 1.00 0.00 C ATOM 96 CZ PHE A 6 -10.186 -0.669 -1.866 1.00 0.00 C ATOM 0 H PHE A 6 -6.109 -1.607 1.862 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.506 -3.113 1.860 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.190 -2.400 0.096 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.002 -3.889 -0.347 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.464 -3.817 -0.864 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.172 -0.300 -0.377 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -11.233 -2.501 -2.043 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.939 1.016 -1.560 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.951 -0.100 -2.374 1.00 0.00 H new ATOM 106 N TYR A 7 -5.731 -4.782 2.280 1.00 0.00 N ATOM 107 CA TYR A 7 -5.185 -6.084 2.625 1.00 0.00 C ATOM 108 C TYR A 7 -5.592 -6.490 4.042 1.00 0.00 C ATOM 109 O TYR A 7 -5.658 -7.678 4.356 1.00 0.00 O ATOM 110 CB TYR A 7 -3.664 -5.931 2.568 1.00 0.00 C ATOM 111 CG TYR A 7 -2.935 -7.158 2.018 1.00 0.00 C ATOM 112 CD1 TYR A 7 -3.198 -7.599 0.737 1.00 0.00 C ATOM 113 CD2 TYR A 7 -2.014 -7.823 2.802 1.00 0.00 C ATOM 114 CE1 TYR A 7 -2.513 -8.755 0.219 1.00 0.00 C ATOM 115 CE2 TYR A 7 -1.328 -8.978 2.282 1.00 0.00 C ATOM 116 CZ TYR A 7 -1.611 -9.387 1.017 1.00 0.00 C ATOM 117 OH TYR A 7 -0.963 -10.478 0.528 1.00 0.00 O ATOM 0 H TYR A 7 -5.053 -4.020 2.288 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.554 -6.849 1.942 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.419 -5.068 1.949 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.293 -5.720 3.571 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.917 -7.077 0.123 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.808 -7.478 3.804 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.711 -9.112 -0.781 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.605 -9.507 2.884 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.348 -10.825 1.208 1.00 0.00 H new ATOM 127 N GLY A 8 -5.855 -5.482 4.861 1.00 0.00 N ATOM 128 CA GLY A 8 -6.254 -5.721 6.237 1.00 0.00 C ATOM 129 C GLY A 8 -7.714 -6.174 6.314 1.00 0.00 C ATOM 130 O GLY A 8 -8.097 -6.890 7.238 1.00 0.00 O ATOM 0 H GLY A 8 -5.799 -4.498 4.598 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.610 -6.481 6.679 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.121 -4.811 6.821 1.00 0.00 H new ATOM 134 N LEU A 9 -8.488 -5.737 5.331 1.00 0.00 N ATOM 135 CA LEU A 9 -9.897 -6.089 5.276 1.00 0.00 C ATOM 136 C LEU A 9 -10.054 -7.442 4.578 1.00 0.00 C ATOM 137 O LEU A 9 -11.068 -8.116 4.745 1.00 0.00 O ATOM 138 CB LEU A 9 -10.705 -4.964 4.625 1.00 0.00 C ATOM 139 CG LEU A 9 -11.535 -5.356 3.401 1.00 0.00 C ATOM 140 CD1 LEU A 9 -12.837 -6.042 3.819 1.00 0.00 C ATOM 141 CD2 LEU A 9 -11.789 -4.146 2.501 1.00 0.00 C ATOM 0 H LEU A 9 -8.166 -5.143 4.567 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.301 -6.200 6.282 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -11.376 -4.544 5.375 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -10.017 -4.171 4.334 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.963 -6.077 2.817 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -13.408 -6.310 2.930 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -12.607 -6.943 4.388 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -13.424 -5.362 4.436 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -12.381 -4.452 1.638 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.331 -3.384 3.061 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -10.837 -3.739 2.161 1.00 0.00 H new ATOM 153 N MET A 10 -9.033 -7.798 3.811 1.00 0.00 N ATOM 154 CA MET A 10 -9.045 -9.057 3.088 1.00 0.00 C ATOM 155 C MET A 10 -8.578 -10.207 3.982 1.00 0.00 C ATOM 156 O MET A 10 -9.267 -11.218 4.110 1.00 0.00 O ATOM 157 CB MET A 10 -8.129 -8.954 1.868 1.00 0.00 C ATOM 158 CG MET A 10 -8.732 -8.035 0.804 1.00 0.00 C ATOM 159 SD MET A 10 -9.506 -9.008 -0.477 1.00 0.00 S ATOM 160 CE MET A 10 -8.589 -8.437 -1.897 1.00 0.00 C ATOM 0 H MET A 10 -8.193 -7.236 3.675 1.00 0.00 H new ATOM 0 HA MET A 10 -10.067 -9.262 2.769 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.154 -8.573 2.172 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.966 -9.946 1.447 1.00 0.00 H new ATOM 0 HG2 MET A 10 -9.465 -7.370 1.260 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.954 -7.405 0.373 1.00 0.00 H new ATOM 0 HE1 MET A 10 -8.948 -8.947 -2.791 1.00 0.00 H new ATOM 0 HE2 MET A 10 -8.729 -7.362 -2.012 1.00 0.00 H new ATOM 0 HE3 MET A 10 -7.530 -8.652 -1.757 1.00 0.00 H new TER 170 MET A 10